>compound Solasodine_Solasodine
#instrument UPLC Q-Tof Premier, Waters
>formula C27H43NO2
#smiles C(C1)[C@H](CN[C@@](O6)1[C@@H](C)[C@@]([C@]6([H])2)([H])[C@](C5)(C)[C@@]([C@]([C@@](C5)([H])3)([H])CC=C(C4)[C@]3(C)CC[C@@H]4O)([H])C2)C
#RECORD LC-ESI-QTOF_train_data/PR100369.txt
>charge 1
>ionization [M+H]+
>parentmass 414.33716

>collision 5-60
69.0403 1.734
70.0179 2.133
79.0258 6.586
81.5284 1.89
90.5279 5.705
99.52 20.49
100.0217 1.663
100.5161 3.862
105.0773 7.25
111.0279 8.217
112.0221 2.594
121.0744 5.874
175.0376 3.448
399.0752 1.995
414.1088 6.655
414.1886 4.692

